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COMGENEX-ZINC04369790

 MMsINC code: MMs01132939
Type: Neutral
Formula: C27H34N2O
SMILES:   O=C(N(Cc1ccc(N(C)C)cc1)C12CC3CC(C1)CC(C2)C3)c1ccccc1C
InChI:   InChI=1/C27H34N2O/c1-19-6-4-5-7-25(19)26(30)29(18-20-8-10-24(11-9-20)28(2)3)27-15-21-12-22(16-27)14-23(13-21)17-27/h4-11,21-23H,12-18H2,1-3H3/t21-,22+,23-,27-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.582 g/mol  logS: -6.42073  SlogP: 5.93862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175314  Sterimol/B1: 2.17043  Sterimol/B2: 4.07599  Sterimol/B3: 6.38904
  Sterimol/B4: 8.59821  Sterimol/L: 14.9734 
 
 Surface and Volume Properties
  Accessible surface: 645.046  Positive charged surface: 486.924  Negative charged surface: 158.122  Volume: 417.625
  Hydrophobic surface: 626.013  Hydrophilic surface: 19.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.